3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile

C14H11N3O — CID 167282822

IUPAC3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile
SMILESN#CC(C#N)(C#N)OC1C=CC2C3C=CC(C3)C12
InChIInChI=1S/C14H11N3O/c15-6-14(7-16,8-17)18-12-4-3-11-9-1-2-10(5-9)13(11)12/h1-4,9-13H,5H2
InChIKeyKDWGDEOQWVMOBL-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.69
Rot. Bonds2

About 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile

3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile (PubChem CID 167282822) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile.

Molecular Properties

Compound Name3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile
PubChem CID167282822
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile
SMILESN#CC(C#N)(C#N)OC1C=CC2C3C=CC(C3)C12
InChIInChI=1S/C14H11N3O/c15-6-14(7-16,8-17)18-12-4-3-11-9-1-2-10(5-9)13(11)12/h1-4,9-13H,5H2
InChIKeyKDWGDEOQWVMOBL-UHFFFAOYSA-N
XLogP1.69
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile?
The IUPAC name of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile (CID 167282822) is 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile.
What is the SMILES notation for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile?
The canonical SMILES for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile is N#CC(C#N)(C#N)OC1C=CC2C3C=CC(C3)C12.
What is the InChIKey of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile?
The InChIKey is KDWGDEOQWVMOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c15-6-14(7-16,8-17)18-12-4-3-11-9-1-2-10(5-9)13(11)12/h1-4,9-13H,5H2.
What are the key properties of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile?
3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile has a molecular weight of 237.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxymethanetricarbonitrile is sourced from PubChem (CID 167282822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).